ID: ALA5169788

Max Phase: Preclinical

Molecular Formula: C31H31N3O5

Molecular Weight: 525.61

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C31H31N3O5/c1-19(2)17-24(29(36)34-25(31(38)39)18-20-11-5-3-6-12-20)33-30(37)28(35)26-22-15-9-10-16-23(22)32-27(26)21-13-7-4-8-14-21/h3-16,19,24-25,32H,17-18H2,1-2H3,(H,33,37)(H,34,36)(H,38,39)/t24-,25+/m0/s1

Standard InChI Key:  GHMATVSBVUMZAE-LOSJGSFVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 525.61

Molecular Weight (Monoisotopic): 525.2264

AlogP: 4.36

#Rotatable Bonds: 11

Polar Surface Area: 128.36

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.93

CX Basic pKa:

CX LogP: 4.99

CX LogD: 1.79

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -0.09

References

1. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD..  (2021)  The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities.,  64  (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808]

Source

Source(1):

• Scientific Literature